Published by the Foundation for Open Access Statistics Editors-in-chief: Bettina Grün, Torsten Hothorn, Rebecca Killick, Edzer Pebesma, Achim Zeileis    ISSN 1548-7660; CODEN JSSOBK
Authors: Eduard Szöcs, Tamás Stirling, Eric R. Scott, Andreas Scharmüller, Ralf B. Schäfer
Title: webchem: An R Package to Retrieve Chemical Information from the Web
Abstract: A wide range of chemical information is freely available online, including identifiers, experimental and predicted chemical properties. However, these data are scattered over various data sources and not easily accessible to researchers. Manual searching and downloading of such data is time-consuming and error-prone. We developed the open-source R package webchem that allows users to automatically query chemical data from currently 14 web sources. These cover a broad spectrum of information. The data are automatically imported into an R object and can directly be used in subsequent analyses. webchem enables easy, structured and reproducible data retrieval and usage from publicly available web sources. In addition, it facilitates data cleaning, identification and reporting of substances. Consequently, it reduces the time researchers need to spend on chemical data compilation.

Page views:: 1704. Submitted: 2016-03-08. Published: 2020-05-29.
Paper: webchem: An R Package to Retrieve Chemical Information from the Web     Download PDF (Downloads: 712)
webchem_1.0.0.tar.gz: R source package Download (Downloads: 41; 96KB)
v93i13.R: R replication code Download (Downloads: 55; 5KB)

DOI: 10.18637/jss.v093.i13

This work is licensed under the licenses
Paper: Creative Commons Attribution 3.0 Unported License
Code: GNU General Public License (at least one of version 2 or version 3) or a GPL-compatible license.